CAS No.: 497-30-3 — Ergothioneine (L-(+)-麦角硫因)

1. Primary Information

English name:	Ergothioneine
CAS No.:	497-30-3
Molecular formula:	C₉H₁₅N₃O₂S
Molecular weight:	229.30 g/mol
SMILES:	C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]
Structural class:
Other identifiers:	2 Thiol L histidine betaine 2-Thiol-L-histidine-betaine Ergothioneine Thioneine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥95%	1200	-20℃，充氮保存	in stock	-
Kehua Intelligence	10mg	≥95%	416	-20℃，充氮保存	in stock	-
Kehua Intelligence	50mg	≥95%	1152	-20℃，充氮保存	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 30 0 1 0 0 0 0 0999 V2000 4.5859 1.0395 -0.4521 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 1.9284 -0.8386 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7539 1.9630 1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 -0.4804 -0.0606 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9782 0.2064 -0.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.0111 0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.1155 0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2515 -0.9257 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 -1.9931 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 0.1583 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.0287 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -0.7859 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 1.4105 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -1.5137 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.0905 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -0.4582 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -2.0013 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -0.6394 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -2.3870 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 -2.2147 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 -2.4399 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 1.2470 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -0.1424 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 -0.1999 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0805 1.1047 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -0.2619 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -0.4399 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 0.8959 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -2.3638 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 -1.3836 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 14 29 1 0 0 0 0 M CHG 2 2 -1 4 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

4.2 InChI

InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1

4.3 InChIKey

SSISHJJTAXXQAX-ZETCQYMHSA-N

4.4 Canonical SMILES

C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]

4.5 Isomeric SMILES

C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1 -1 0 0
M  V30 2 N 1 1.11022e-16 0 0 CHG=1
M  V30 3 C 2 2.22045e-16 0 0
M  V30 4 C 1 1 0 0
M  V30 5 C 0 0 0 0
M  V30 6 C -0.5 0.866025 0 0
M  V30 7 C -1.5 0.866025 0 0
M  V30 8 C -2.08779 0.0570084 0 0
M  V30 9 N -3.03884 0.366025 0 0
M  V30 10 C -3.03884 1.36603 0 0
M  V30 11 S -3.84786 1.95381 0 0
M  V30 12 N -2.08779 1.67504 0 0
M  V30 13 C -0.5 -0.866025 0 0
M  V30 14 O -1.5 -0.866025 0 0
M  V30 15 O 5.55112e-16 -1.73205 0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 13
M  V30 7 1 6 7
M  V30 8 1 7 12
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 13 1 10 12
M  V30 14 2 13 14
M  V30 15 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)